Basic information
- CAS
62018-91-1- Standard SMILES
CCCCN(CC(O)CCO)N=O- InChIKey
RITJJHADSKTQLW-UHFFFAOYSA-N- Molecular formula
- C8H18N2O3
- Average molar mass
- 190.24 g/mol
- Monoisotopic mass
- 190.13174244
Names & identifiers
- Preferred name
- N-Butyl-N-(2,4-dihydroxybutyl)nitrosamine
- IUPAC
- N-butyl-N-(2,4-dihydroxybutyl)nitrous amide
- English name
- N-BUTYL-N-(2,4-DIHYDROXYBUTYL)NITROSAMINE
- Molecular formula
- C8H18N2O3
- Molecular weight
- 190.24
Names & synonyms
N-Butyl-N-(2,4-dihydroxybutyl)nitrosamine62018-91-1BRN 2250510N-butyl-N-(2,4-dihydroxybutyl)nitrous amide1,3-BUTANEDIOL, 4-(BUTYLNITROSOAMINO)-DTXSID50977556AKOS0062790424-(Butylnitrosoamino)-1,3-butanediol
Database identifiers
- CAS
62018-91-1- PubChem CID
- 43872
- DTXSID
DTXSID50977556- Nikkaji
- J64.624E
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 73.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 133
Physicochemical properties
- Boiling point
- 325.75 °C · 325.75°C (rough estimate)
- Density
- 1.1439 · 1.1439 (rough estimate)
- refractive index
- 1.4635 · 1.4635 (estimate)
- pka
- 13.72 · 13.72±0.20(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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